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Gs-8374, a novel phosphonate-containing inhibitor of HIV-1 protease, effectively inhibits HIV pr mutants with amino acid insertions
Analyse Gs-8374, a novel phosphonate-containing inhibitor of HIV-1 protease… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4M8Y
- Type
- protein
- Length
- 200 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Protease
- EC
- 3.4.23.16
- UniProt
- Q90JJ9
- Ligands
- KGQ
- Pockets
- 1 · best druggability 0.70
Structure
x-ray diffraction · 1 distinct chain · 7% helix, 54% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Protease (EC 3.4.23.16) | protein | 100 | 7% helix, 54% strand | Q90JJ9 |
Ligands and binding sites
- KGQ · Diethyl ({4-[(2S,3R)-2-({[(3r,3as,6ar)-hexahydrofuro[2, 3-b]furan-3-yloxy]carbonyl}amino)-3-hydroxy-4-{isobutyl[(4-methoxyphenyl) sulfonyl]amino}butyl]phenoxy}methyl)phosphonate · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 363 | 0.70 | 0.82 | 37 | KGQ |
Interfaces
1 interface between chains.
- A–B · 1865 Ų buried · 36 hydrogen bonds · protein-protein
Compared structures
- 4M8Y · GS-8374, a Novel Phosphonate-Containing Inhibitor of HIV-1 Protease, Effectively Inhibits… · the same entry in another collection · chain B against B, TM-score 1.00
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt Q90JJ9
- Elsewhere: RCSB PDB 4M8Y · PDBe 4M8Y · UniProt Q90JJ9
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